sodium decoxy-ethoxy-phenylmethanesulfonate

C19H31NaO5S — CID 87580371

IUPACsodium decoxy-ethoxy-phenylmethanesulfonate
SMILESCCCCCCCCCCOC(OCC)(c1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H32O5S.Na/c1-3-5-6-7-8-9-10-14-17-24-19(23-4-2,25(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16H,3-10,14,17H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeySOKHUXPBXUNXRK-UHFFFAOYSA-M
MW394.51 g/mol
LogP1.54
Rot. Bonds14

About sodium decoxy-ethoxy-phenylmethanesulfonate

sodium decoxy-ethoxy-phenylmethanesulfonate (PubChem CID 87580371) has the molecular formula C19H31NaO5S and a molecular weight of 394.51 g/mol. Its IUPAC name is sodium decoxy-ethoxy-phenylmethanesulfonate.

Molecular Properties

Compound Namesodium decoxy-ethoxy-phenylmethanesulfonate
PubChem CID87580371
Molecular FormulaC19H31NaO5S
Molecular Weight394.51 g/mol
Exact Mass394.18
IUPAC Namesodium decoxy-ethoxy-phenylmethanesulfonate
SMILESCCCCCCCCCCOC(OCC)(c1ccccc1)S(=O)(=O)[O-].[Na+]
InChIInChI=1S/C19H32O5S.Na/c1-3-5-6-7-8-9-10-14-17-24-19(23-4-2,25(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16H,3-10,14,17H2,1-2H3,(H,20,21,22);/q;+1/p-1
InChIKeySOKHUXPBXUNXRK-UHFFFAOYSA-M
XLogP1.54
TPSA75.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1,1,2,2-tetrahexoxyethylbenzene
CID 3939023
2-(benzenesulfonyloxy)-3,3-dimethyl-2-tridecoxybutanoic acid
CID 141391689
1-octadecoxy-1-phenylethanol
CID 175437177
sodium;hydride;tetradecyl benzenesulfonate
CID 173118998
disodium;dodecyl benzenesulfonate;dibromide
CID 159332987
tetrasodium;dodecyl benzenesulfonate;hydride
CID 175041944
(4-heptoxyphenyl)-diphenylphosphanium;trifluoromethanesulfonate
CID 159154922
sodium;benzenesulfonate;dodecane
CID 23720024
CID 157196428
CID 157196428
CID 161209831
CID 161209831
(1-ethoxy-1-phenyldecyl)benzene
CID 150440609
CID 159146829
CID 159146829

Frequently Asked Questions

What is the IUPAC name of sodium decoxy-ethoxy-phenylmethanesulfonate?
The IUPAC name of sodium decoxy-ethoxy-phenylmethanesulfonate (CID 87580371) is sodium decoxy-ethoxy-phenylmethanesulfonate.
What is the SMILES notation for sodium decoxy-ethoxy-phenylmethanesulfonate?
The canonical SMILES for sodium decoxy-ethoxy-phenylmethanesulfonate is CCCCCCCCCCOC(OCC)(c1ccccc1)S(=O)(=O)[O-].[Na+].
What is the InChIKey of sodium decoxy-ethoxy-phenylmethanesulfonate?
The InChIKey is SOKHUXPBXUNXRK-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H32O5S.Na/c1-3-5-6-7-8-9-10-14-17-24-19(23-4-2,25(20,21)22)18-15-12-11-13-16-18;/h11-13,15-16H,3-10,14,17H2,1-2H3,(H,20,21,22);/q;+1/p-1.
What are the key properties of sodium decoxy-ethoxy-phenylmethanesulfonate?
sodium decoxy-ethoxy-phenylmethanesulfonate has a molecular weight of 394.51 g/mol, XLogP of 1.54, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium decoxy-ethoxy-phenylmethanesulfonate is sourced from PubChem (CID 87580371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).